N-methyl-4-oxo-1-(2-phenylethyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 778338
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H25N3O4/c1-26-24(30)20-16-27(12-11-18-7-3-2-4-8-18)17-21(23(20)29)25(31)28-13-14-32-22-10-6-5-9-19(22)15-28/h2-10,16-17H,11-15H2,1H3,(H,26,30)
• InChIKey: UDLKBCCCDLJOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-oxo-1-(2-phenylethyl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2968397
• LogD (pH = 7.4): 2.29684
• Log P: 2.29684
• Molar Refractivity: 121.8686 cm^3
• Polarizability: 46.148872 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -5.27
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5